Buu Pham
Palo Alto,California
Summary
Scientist with experience on quantum chemistry, high performance computing and machine learning. Lead of GAMESS electronic structure package development. Mentor of multiple graduate students. Senior personnel, co-PI, and PI of DOE projects.
Overview
10
10
years of professional experience
Work History
Staff Scientist
Ames National Laboratory
01.2020 - Current
- Built LibERI, a GPU quantum chemistry library, using directive-based APIs (e.g., OpenMP, OpenACC) and standard Fortran parallelism.
- Implemented electron repulsion integrals of low angular momentum functions to GPUs that speed up calculations by 52x.
- Implemented GPU RI-MP2 methods that speed up calculations by 7.5x enabling large scale simulation of macromolecular systems of up to 300,000 basis functions.
- Implemented high-performance strategies for the MRSF-TD-DFT method that speeds up calculations by 3x.
- Implemented a four-level parallelization that can utilize 130,000 CPU cores for large scale quantum mechanical computations.
Postdoctoral Research Associate
Iowa State University
08.2019 - 01.2020
- Implemented a new composite method based on G3 method, RI approximation, and hybrid MPI/OpenMP massively parallel model that speedup accurate calculations by 10x and reduce memory footprint by 50%.
- Implemented quantum chemistry codes on early accessed GPU-based exascale hardware.
Graduate Research Assistant
Iowa State University
06.2014 - 08.2019
- Developed and implemented FMO/RI-MP2 energy and fully analytic gradient method, which is 8-20x faster than the FMO/MP2 method enabling large scale ab initio simulations.
- Developed and implemented a novel compressing scheme for the four-index two-electron repulsion integral matrix that can significantly save memory and FLOP counts while maintaining systematic relative accuracy in ab initio calculations.
- Studied the thermodynamics and kinetics of graphene chemistry that unraveled the energetic difference between graphene edge and inner surface.
Education
Ph.D. - Physical Chemistry
Iowa State University
Ames, IA08.2019
Skills
- Computational chemistry: GAMESS, MOPAC, xTB, GAUSSIAN
- Parallel Programming: MPI, OpenMP, CPU and GPU parallel programming
- Programming and scripting Languages: Fortran, Python, C-based languages
- Machine Learning: deep learning, PINN, PyTorch, Jupiter Notebook
Timeline
Staff Scientist
Ames National Laboratory
01.2020 - Current
Postdoctoral Research Associate
Iowa State University
08.2019 - 01.2020
Graduate Research Assistant
Iowa State University
06.2014 - 08.2019
Ph.D. - Physical Chemistry
Iowa State University
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